3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
0.2037 0.2662 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 -2.1350 -1.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8160 3.7559 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4896 -0.7897 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -4.3230 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 1.1634 -0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7127 -0.0069 0.5173 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6092 1.4907 0.4703 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9524 -0.6827 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 1.8573 1.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7336 0.6782 -1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9672 0.3892 1.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 0.7649 2.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 -1.0551 -1.6503 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9685 0.1059 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 2.6076 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 2.4644 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2329 0.1771 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 -1.9952 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 2.1121 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 1.9452 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4408 0.6249 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 2.4617 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5216 -0.2338 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 0.2735 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8293 1.6147 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -1.6204 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 -0.5887 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5582 -2.5287 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5103 -3.9302 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -4.8633 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 -0.8186 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 2.7872 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 -0.0923 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 1.4978 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4126 -0.4423 2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6788 1.2173 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 1.0983 3.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0579 -0.1369 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 -1.4151 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 0.8886 -2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6572 -0.2464 -3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 3.5316 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 2.8615 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2213 2.7734 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6962 2.3838 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 3.3059 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0892 -0.4077 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1771 1.0483 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4856 0.5198 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0345 -2.5905 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 -1.7934 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4391 -2.6214 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0434 1.2221 2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1495 2.3887 3.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 2.9353 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4703 -2.3755 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7754 2.0007 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0434 -1.9115 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 3.9258 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7175 -0.1216 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 -1.5584 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 -2.2673 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2716 -1.3585 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2429 -4.3085 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 -5.4770 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 -5.5025 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 57 1 0 0 0 0
3 23 1 0 0 0 0
3 60 1 0 0 0 0
4 28 1 0 0 0 0
4 64 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 58 1 0 0 0 0
27 29 2 0 0 0 0
27 59 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-6'-(hydroxymethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-7'-yl]but-3-en-2-one
4.2 InChl
InChI=1S/C26H36O5/c1-15-6-9-21-24(3,4)22(30)10-11-25(21,5)26(15)13-19-20(29)12-17(14-27)18(23(19)31-26)8-7-16(2)28/h7-8,12,15,21-22,27,29-30H,6,9-11,13-14H2,1-5H3/b8-7+/t15-,21+,22-,25+,26-/m1/s1
4.3 InChlKey
WHSVMLKIVYFFBS-DTCCPBINSA-N
4.4 Canonical SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C(C(=C4O3)C=CC(=O)C)CO)O)C)O)(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C(C(=C4O3)/C=C/C(=O)C)CO)O)(CC[C@H](C2(C)C)O)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
